| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1NC(=O)[C@H]2[NH2+][C@@H](C)[C@@H]3CCCO3 |
| Molar mass | 261.1603 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3125 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.375321 |
| InChI | InChI=1/C15H21N2O2/c1-9-5-3-6-11-13(9)17-15(18)14(11)16-10(2)12-7-4-8-19-12/h3,5-6,10,12,14H,4,7-8,16H2,1-2H3,(H,17,18)/t10-,12-,14-/m0/s1/f/h17H |
| Number of occupied orbitals | 70 |
| Energy at 0K | -838.320146 |
| Input SMILES | O=C1Nc2c([C@@H]1[NH2+][C@H]([C@@H]1CCCO1)C)cccc2C |
| Number of orbitals | 327 |
| Number of virtual orbitals | 257 |
| Standard InChI | InChI=1S/C15H21N2O2/c1-9-5-3-6-11-13(9)17-15(18)14(11)16-10(2)12-7-4-8-19-12/h3,5-6,10,12,14H,4,7-8,16H2,1-2H3,(H,17,18)/t10-,12-,14-/m0/s1 |
| Total Energy | -838.303413 |
| Entropy | 2.149220D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -838.302469 |
| Standard InChI Key | InChIKey=OXMQEWRNWYNRFV-JKOKRWQUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]2[C]1NC(=O)[C@H]2[NH2][C@@H](C)[C@@H]3CCCO3 |
| SMILES | O=C1N[C]2[C]([CH][CH][CH][C]2C)[C@@H]1[NH2][C@H]([C@@H]1CCCO1)C |
| Gibbs energy | -838.366548 |
| Thermal correction to Energy | 0.392054 |
| Thermal correction to Enthalpy | 0.392998 |
| Thermal correction to Gibbs energy | 0.328919 |
